1-hydroxypropyl 3,4,5-trihydroxybenzoate

C10H12O6 — CID 175011661

IUPAC1-hydroxypropyl 3,4,5-trihydroxybenzoate
SMILESCCC(O)OC(=O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C10H12O6/c1-2-8(13)16-10(15)5-3-6(11)9(14)7(12)4-5/h3-4,8,11-14H,2H2,1H3
InChIKeyMBOWIHFONCBYIW-UHFFFAOYSA-N
MW228.20 g/mol
LogP0.69
Rot. Bonds3

About 1-hydroxypropyl 3,4,5-trihydroxybenzoate

1-hydroxypropyl 3,4,5-trihydroxybenzoate (PubChem CID 175011661) has the molecular formula C10H12O6 and a molecular weight of 228.20 g/mol. Its IUPAC name is 1-hydroxypropyl 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Name1-hydroxypropyl 3,4,5-trihydroxybenzoate
PubChem CID175011661
Molecular FormulaC10H12O6
Molecular Weight228.20 g/mol
Exact Mass228.06
IUPAC Name1-hydroxypropyl 3,4,5-trihydroxybenzoate
SMILESCCC(O)OC(=O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C10H12O6/c1-2-8(13)16-10(15)5-3-6(11)9(14)7(12)4-5/h3-4,8,11-14H,2H2,1H3
InChIKeyMBOWIHFONCBYIW-UHFFFAOYSA-N
XLogP0.69
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 50.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-hydroxypropyl 3,4,5-trihydroxy-2-propylbenzoate
CID 141306294
[(2S,3R)-2,3,4-tris[(3,4,5-trihydroxybenzoyl)oxy]butyl] 3,4,5-trihydroxybenzoate
CID 91468933
propyl 3,4,5-trihydroxybenzoate
CID 4947
3-hydroxybutyl 3,4,5-trihydroxybenzoate
CID 164521131
methyl 3,4,5-trihydroxybenzoate;pentane-1,2,3,4,5-pentol
CID 126649487
sodium;hydride;propyl 3,4,5-trihydroxybenzoate
CID 173298616
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecan-2-yl 3,4,5-trihydroxybenzoate
CID 88632625
(3,4,5-trihydroxybenzoyl)oxythallium
CID 172548322
nonacosyl 3,4,5-trihydroxybenzoate
CID 155658410
pentanoyl 3,4,5-trihydroxybenzoate
CID 174449585
[1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3,4,5-trihydroxybenzoate
CID 23996367
[(2R,3S,4R,5R)-2,4,5,6-tetrahydroxy-1-oxohexan-3-yl] 3,4,5-trihydroxybenzoate
CID 101371854

Frequently Asked Questions

What is the IUPAC name of 1-hydroxypropyl 3,4,5-trihydroxybenzoate?
The IUPAC name of 1-hydroxypropyl 3,4,5-trihydroxybenzoate (CID 175011661) is 1-hydroxypropyl 3,4,5-trihydroxybenzoate.
What is the SMILES notation for 1-hydroxypropyl 3,4,5-trihydroxybenzoate?
The canonical SMILES for 1-hydroxypropyl 3,4,5-trihydroxybenzoate is CCC(O)OC(=O)c1cc(O)c(O)c(O)c1.
What is the InChIKey of 1-hydroxypropyl 3,4,5-trihydroxybenzoate?
The InChIKey is MBOWIHFONCBYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O6/c1-2-8(13)16-10(15)5-3-6(11)9(14)7(12)4-5/h3-4,8,11-14H,2H2,1H3.
What are the key properties of 1-hydroxypropyl 3,4,5-trihydroxybenzoate?
1-hydroxypropyl 3,4,5-trihydroxybenzoate has a molecular weight of 228.20 g/mol, XLogP of 0.69, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxypropyl 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 175011661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).